2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine

C12H9BrClNOS — CID 107355156

IUPAC2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)NCC(c1cc(Br)cs1)O2
InChIInChI=1S/C12H9BrClNOS/c13-7-3-12(17-6-7)11-5-15-9-4-8(14)1-2-10(9)16-11/h1-4,6,11,15H,5H2
InChIKeyVQBOYKCGURPYSH-UHFFFAOYSA-N
MW330.63 g/mol
LogP4.71
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine

2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 107355156) has the molecular formula C12H9BrClNOS and a molecular weight of 330.63 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID107355156
Molecular FormulaC12H9BrClNOS
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)NCC(c1cc(Br)cs1)O2
InChIInChI=1S/C12H9BrClNOS/c13-7-3-12(17-6-7)11-5-15-9-4-8(14)1-2-10(9)16-11/h1-4,6,11,15H,5H2
InChIKeyVQBOYKCGURPYSH-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-Chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxo-N-[(thiophen-2-YL)methyl]butanamide
CID 16016643
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689127
N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689207
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline
CID 43691024
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43691026
3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline
CID 43691027
3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 43691055
3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline
CID 43691062
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline
CID 43691071
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline
CID 43691085
3-bromo-N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline
CID 43691112
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 43729992

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine (CID 107355156) is 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine is Clc1ccc2c(c1)NCC(c1cc(Br)cs1)O2.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VQBOYKCGURPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS/c13-7-3-12(17-6-7)11-5-15-9-4-8(14)1-2-10(9)16-11/h1-4,6,11,15H,5H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 330.63 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 107355156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).